NCID-ZINC05372293

MMsINC code: MMs02456369

• Type: Neutral
• Formula: C₂₆H₂₉NO₁₁
• SMILES: O1C(C)C(O)C(N)CC1OC1CC(O)(Cc2c1c(O)c1c(C(=O)c3c(C1=O)c(OC)ccc3)c2O)C(O)O
• InChI: InChI=1/C26H29NO11/c1-9-20(28)12(27)6-15(37-9)38-14-8-26(35,25(33)34)7-11-17(14)24(32)19-18(22(11)30)21(29)10-4-3-5-13(36-2)16(10)23(19)31/h3-5,9,12,14-15,20,25,28,30,32-35H,6-8,27H2,1-2H3/t9-,12+,14-,15-,20-,26-/m0/s1

Potential Energy
Epot(MMFF94)=156.225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 531.514 g/mol
• logS: -3.17644
• SlogP: -0.15393
• Reactive groups: 0

Topological Properties

• Globularity: 0.0629715
• Sterimol/B1: 2.36151
• Sterimol/B2: 3.81643
• Sterimol/B3: 6.12864
• Sterimol/B4: 9.55751
• Sterimol/L: 18.0982

Surface and Volume Properties

• Accessible surface: 747.586
• Positive charged surface: 547.631
• Negative charged surface: 199.954
• Volume: 458.75
• Hydrophobic surface: 410.373
• Hydrophilic surface: 337.213

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 12
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0